GENERAL INFO

Title: 000128874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1037.47950434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8292 0.1574 -5.5673 8.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0850 -124.2621 -124.1534 -6.2592 16.4440 4.6832

JOB |

Energies

Energy Value Units
SCF Done: -1037.47948482 Eh
Zero-point correction 0.245964 Eh
Thermal correction to Energy 0.264835 Eh
Thermal correction to Enthalpy 0.265779 Eh
Thermal correction to Gibbs Free Energy 0.197893 Eh
Sum of electronic and zero-point Energies -1037.233521 Eh
Sum of electronic and thermal Energies -1037.214650 Eh
Sum of electronic and thermal Enthalpies -1037.213706 Eh
Sum of electronic and thermal Free Energies -1037.281592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0542 1.1949 -5.1446 8.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9933 -126.6962 -123.9789 -8.7922 13.5483 4.9107

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